1-(3,4-difluorophenyl)-3-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]urea

C17H13F3N4O — CID 71812407

IUPAC1-(3,4-difluorophenyl)-3-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]urea
SMILESCc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H13F3N4O/c1-10-8-16(24(23-10)13-5-2-11(18)3-6-13)22-17(25)21-12-4-7-14(19)15(20)9-12/h2-9H,1H3,(H2,21,22,25)
InChIKeyPLBPWJZVBRBTHU-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.24
Rot. Bonds3

About 1-(3,4-difluorophenyl)-3-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]urea

1-(3,4-difluorophenyl)-3-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]urea (PubChem CID 71812407) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]urea
PubChem CID71812407
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name1-(3,4-difluorophenyl)-3-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]urea
SMILESCc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H13F3N4O/c1-10-8-16(24(23-10)13-5-2-11(18)3-6-13)22-17(25)21-12-4-7-14(19)15(20)9-12/h2-9H,1H3,(H2,21,22,25)
InChIKeyPLBPWJZVBRBTHU-UHFFFAOYSA-N
XLogP4.24
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]urea (CID 71812407) is 1-(3,4-difluorophenyl)-3-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]urea is Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]urea?
The InChIKey is PLBPWJZVBRBTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c1-10-8-16(24(23-10)13-5-2-11(18)3-6-13)22-17(25)21-12-4-7-14(19)15(20)9-12/h2-9H,1H3,(H2,21,22,25).
What are the key properties of 1-(3,4-difluorophenyl)-3-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]urea?
1-(3,4-difluorophenyl)-3-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]urea has a molecular weight of 346.31 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]urea is sourced from PubChem (CID 71812407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).